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CAS 136116-84-2 manufacturers and suppliers on PharmaCompass

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CAS 136116-84-2
Also known as: 136116-84-2, Methanetricarboxylic acid, (5-benzoyl-1h-pyrrol-2-yl)-, triethyl ester, 2-benzoylpyrrole methanetricarboxylic acid 1,1,1-triethyl ester, (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic acid triethyl ester, Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate, Dtxsid60454085
Molecular Formula
C21H23NO7
Molecular Weight
401.4  g/mol
InChI Key
OCRWZUNHMLTTST-UHFFFAOYSA-N

1 2D Structure

CAS 136116-84-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate
2.1.2 InChI
InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3
2.1.3 InChI Key
OCRWZUNHMLTTST-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(C1=CC=C(N1)C(=O)C2=CC=CC=C2)(C(=O)OCC)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 136116-84-2

2. Methanetricarboxylic Acid, (5-benzoyl-1h-pyrrol-2-yl)-, Triethyl Ester

3. 2-benzoylpyrrole Methanetricarboxylic Acid 1,1,1-triethyl Ester

4. (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic Acid Triethyl Ester

5. Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate

6. Dtxsid60454085

7. Zinc77272235

8. Akos022180942

9. Ft-0662491

10. Triethyl (5-benzoylpyrrol-2-yl)-methanetricarboxylate

11. 5-benzoyl-1h-pyrrol-2-ylmethanetricarboxylic Acid Triethyl Ester

12. Methanetricarboxylic Acid,(5-benzoyl-1h-pyrrol-2-yl)-,triethyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 401.4 g/mol
Molecular Formula C21H23NO7
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass401.14745207 g/mol
Monoisotopic Mass401.14745207 g/mol
Topological Polar Surface Area112 Ų
Heavy Atom Count29
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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